(4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid

C11H15BO5 — CID 67240590

IUPAC(4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid
SMILESCCOC(=O)c1ccc(B(O)OCCO)cc1
InChIInChI=1S/C11H15BO5/c1-2-16-11(14)9-3-5-10(6-4-9)12(15)17-8-7-13/h3-6,13,15H,2,7-8H2,1H3
InChIKeyGGOPHAPPPXLIKH-UHFFFAOYSA-N
MW238.05 g/mol
LogP-0.44
Rot. Bonds6

About (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid

(4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid (PubChem CID 67240590) has the molecular formula C11H15BO5 and a molecular weight of 238.05 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid
PubChem CID67240590
Molecular FormulaC11H15BO5
Molecular Weight238.05 g/mol
Exact Mass238.10
IUPAC Name(4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid
SMILESCCOC(=O)c1ccc(B(O)OCCO)cc1
InChIInChI=1S/C11H15BO5/c1-2-16-11(14)9-3-5-10(6-4-9)12(15)17-8-7-13/h3-6,13,15H,2,7-8H2,1H3
InChIKeyGGOPHAPPPXLIKH-UHFFFAOYSA-N
XLogP-0.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.05
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-difluoroboranylbenzoate
CID 59157456
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate
CID 144593764
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid?
The IUPAC name of (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid (CID 67240590) is (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid.
What is the SMILES notation for (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid?
The canonical SMILES for (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid is CCOC(=O)c1ccc(B(O)OCCO)cc1.
What is the InChIKey of (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid?
The InChIKey is GGOPHAPPPXLIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO5/c1-2-16-11(14)9-3-5-10(6-4-9)12(15)17-8-7-13/h3-6,13,15H,2,7-8H2,1H3.
What are the key properties of (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid?
(4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid has a molecular weight of 238.05 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid is sourced from PubChem (CID 67240590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).